A1BB4

(4R)-4-hydroxy-1-[(2R)-2-(3-{[(2S)-1-{(3R)-3-[(2M,6aS,11S)-2-(2-hydroxyphenyl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':4,5]pyrazino[2,3-c]pyridazin-8-yl]pyrrolidin-1-yl}propan-2-yl]oxy}-1,2-oxazol-5-yl)-3-methylbutanoyl]-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide

Created:2024-10-03
Last modified:  2025-10-01

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Chemical Details

Formal Charge0
Atom Count122
Chiral Atom Count7
Bond Count130
Aromatic Bond Count28
2D diagram of A1BB4
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Chemical Component Summary

Name(4R)-4-hydroxy-1-[(2R)-2-(3-{[(2S)-1-{(3R)-3-[(2M,6aS,11S)-2-(2-hydroxyphenyl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':4,5]pyrazino[2,3-c]pyridazin-8-yl]pyrrolidin-1-yl}propan-2-yl]oxy}-1,2-oxazol-5-yl)-3-methylbutanoyl]-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide
Systematic Name (OpenEye OEToolkits)(2~{S},4~{R})-1-[(2~{R})-2-[3-[(2~{S})-1-[(3~{R})-3-[(10~{S})-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.0^{2,7}]tetradeca-2,4,6-trien-12-yl]pyrrolidin-1-yl]propan-2-yl]oxy-1,2-oxazol-5-yl]-3-methyl-butanoyl]-~{N}-[(1~{S})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
FormulaC47 H58 N10 O6 S
Molecular Weight891.092
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Oc1ccccc1c1nnc2NCC3CN(CCN3c2c1)C1CCN(C1)CC(C)Oc1cc(on1)C(C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)c1ccc(cc1)c1scnc1C
SMILESCACTVS3.385CC(C)[CH](C(=O)N1C[CH](O)C[CH]1C(=O)N[CH](C)c2ccc(cc2)c3scnc3C)c4onc(O[CH](C)CN5CC[CH](C5)N6CCN7[CH](CNc8nnc(cc78)c9ccccc9O)C6)c4
SMILESOpenEye OEToolkits2.0.7Cc1c(scn1)c2ccc(cc2)C(C)NC(=O)C3CC(CN3C(=O)C(c4cc(no4)OC(C)CN5CCC(C5)N6CCN7c8cc(nnc8NCC7C6)c9ccccc9O)C(C)C)O
Canonical SMILESCACTVS3.385 CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c2ccc(cc2)c3scnc3C)c4onc(O[C@@H](C)CN5CC[C@H](C5)N6CCN7[C@@H](CNc8nnc(cc78)c9ccccc9O)C6)c4
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(scn1)c2ccc(cc2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](c4cc(no4)O[C@@H](C)CN5CC[C@H](C5)N6CCN7c8cc(nnc8NC[C@H]7C6)c9ccccc9O)C(C)C)O
InChIInChI1.06 InChI=1S/C47H58N10O6S/c1-27(2)43(47(61)57-25-35(58)18-39(57)46(60)50-29(4)31-10-12-32(13-11-31)44-30(5)49-26-64-44)41-20-42(53-63-41)62-28(3)22-54-15-14-33(23-54)55-16-17-56-34(24-55)21-48-45-38(56)19-37(51-52-45)36-8-6-7-9-40(36)59/h6-13,19-20,26-29,33-35,39,43,58-59H,14-18,21-25H2,1-5H3,(H,48,52)(H,50,60)/t28-,29-,33+,34-,35+,39-,43+/m0/s1
InChIKeyInChI1.06 OSRJAZPHBNGCLU-CMMQWICPSA-N

Related Resource References

Resource NameReference
PubChem 168152471